2-(4-benzylpiperazin-1-yl)-5-[(4-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide

C31H39N5O4 — CID 3504556

About 2-(4-benzylpiperazin-1-yl)-5-[(4-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide

2-(4-benzylpiperazin-1-yl)-5-[(4-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide (PubChem CID 3504556) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-[(4-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperazin-1-yl)-5-[(4-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide
• PubChem CID: 3504556
• Molecular Formula: C31H39N5O4
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.30
• IUPAC Name: 2-(4-benzylpiperazin-1-yl)-5-[(4-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide
• SMILES: CCOc1ccc(NC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)c(C(=O)NCCCOC)c2)cc1
• InChI: InChI=1S/C31H39N5O4/c1-3-40-27-13-10-25(11-14-27)33-31(38)34-26-12-15-29(28(22-26)30(37)32-16-7-21-39-2)36-19-17-35(18-20-36)23-24-8-5-4-6-9-24/h4-6,8-15,22H,3,7,16-21,23H2,1-2H3,(H,32,37)(H2,33,34,38)
• InChIKey: ALQWTWLUPWVQOY-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(4-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide?

The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(4-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide (CID 3504556) is 2-(4-benzylpiperazin-1-yl)-5-[(4-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-[(4-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide?

The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-[(4-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide is CCOc1ccc(NC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)c(C(=O)NCCCOC)c2)cc1.

What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-[(4-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide?

The InChIKey is ALQWTWLUPWVQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-3-40-27-13-10-25(11-14-27)33-31(38)34-26-12-15-29(28(22-26)30(37)32-16-7-21-39-2)36-19-17-35(18-20-36)23-24-8-5-4-6-9-24/h4-6,8-15,22H,3,7,16-21,23H2,1-2H3,(H,32,37)(H2,33,34,38).

What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-[(4-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide?

2-(4-benzylpiperazin-1-yl)-5-[(4-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide has a molecular weight of 545.68 g/mol, XLogP of 4.82, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperazin-1-yl)-5-[(4-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 3504556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).